e44707d5e1
add unittest support for the fortran interface to LAMMPS
2020-08-28 20:56:52 -04:00
02ea7af1f7
let dummy tests pass
2020-08-28 18:49:39 -04:00
876c53a275
Merge pull request #2310 from lammps/library-refactor
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LAMMPS C library interface and python module refactor
2020-08-28 18:40:16 -04:00
cb09844182
Add placeholders for future tests
2020-08-28 17:52:15 -04:00
6bcc263b41
Ensure LAMMPS pointer is of type c_void_p
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Fixes segfaults caused by API change. The API change in
lammps_open and lammps_open_no_mpi makes them return the LAMMPS pointer
via their return value. However due to how ctypes operates, even
if restype is specified to be c_void_p, the function returns an integer.
Without the proper type of the pointer, calling functions without arglists would default
to using 32bit integers to pass an argument, which cuts away parts of the 64bit pointer.
Subsequently, resolving the truncated pointer in the library causes segfaults.
This commit fixes the root cause. But it also highlights the need of specifying
the arglists of all library functions.
2020-08-28 14:21:03 -04:00
167f12a4a4
Add python test for extract_compute of peratom vector
2020-08-28 13:53:36 -04:00
b1cca2cf74
update reference data for molecular test with pair style beck
2020-08-27 19:00:20 -04:00
d7e2be1c81
Start Python interface tests for numpy extensions
2020-08-27 17:47:49 -04:00
fa13e23f7a
add atomic test for gauss pair style
2020-08-27 17:41:25 -04:00
fdb726629f
revert "fix" for pair style beck/gpu and correct beck and beck/omp instead
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we should consistently apply factor_lj for both, force and energy, or not
2020-08-27 17:14:05 -04:00
2f629db3d4
Refactor Zstd dump styles
2020-08-27 13:43:36 -04:00
ced78a72eb
Add dump custom/zstd and tests
2020-08-26 19:59:28 -04:00
e9fd8b3ec6
Migrate changes to dump custom/gz and add tests
2020-08-26 19:44:55 -04:00
55829752c9
Merge branch 'master' into library-refactor
2020-08-26 19:08:09 -04:00
78a1b92503
Add dump atom zstd tests
2020-08-26 16:35:35 -04:00
007a43a5b2
Add more atom/gz tests
2020-08-26 16:20:02 -04:00
32aa35009b
Start tests for compressed dump styles
2020-08-26 16:04:19 -04:00
14b66d1f84
tweak test tolerance of reax/c tests for running on ubuntu 18.04
2020-08-25 12:15:19 -04:00
69cffb2d04
import test infrastructure for c, c++ and python library usage
2020-08-25 11:03:31 -04:00
47a44732e7
add test for fix restrain
2020-08-23 15:29:58 -04:00
fb634658de
add tests for a few more force manipulation fixes
2020-08-23 07:01:38 -04:00
c503bba008
add custom pair style tests for reax/c and edip/multi
2020-08-23 06:44:33 -04:00
0fb8f6e779
add test for pair style momb
2020-08-22 23:15:20 -04:00
66b17fd2ce
dispersion only tests for buckingham
2020-08-22 23:03:20 -04:00
3def826dbe
add more tests for variants using long-range dispersion pair styles
2020-08-22 22:55:15 -04:00
c8f2634b44
add tests for tabulated msm coulomb
2020-08-22 22:08:08 -04:00
e78100bdba
add (partial) tests for pair styles dpd and dpd/tstat
2020-08-22 22:00:13 -04:00
19c1fa8c94
need to re-initialize lattice variable after new lattice command
2020-08-21 01:01:12 -04:00
4c46119a48
Merge pull request #2280 from lammps/gridcomm-tiled
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Support for tiled decompositions in PPPM
2020-08-21 00:16:20 -04:00
42018d3b35
add dispersion only kspace style tests
2020-08-20 23:42:23 -04:00
a742db2369
add a couple of kspace tests using tiled communication
2020-08-20 18:08:10 -04:00
cd7ba1d007
Merge branch 'master' into more-fix-tests
2020-08-20 16:41:29 -04:00
f0335fabb1
Merge pull request #2295 from akohlmey/add-fix-momentum-chunk
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Add fix momentum/chunk
2020-08-20 16:40:51 -04:00
5306b39251
add tests for a few more wall fixes
2020-08-20 15:42:00 -04:00
56d00e115d
add more tests for fixes
2020-08-20 15:32:47 -04:00
ba00626764
more force adding fix tests
2020-08-20 10:59:39 -04:00
e72ea35c40
add tests for a bunch of rigid fixes
2020-08-20 10:10:25 -04:00
ca7fa2aeef
make names of fix-timestep inputs consistent with the rest
2020-08-20 09:25:40 -04:00
20c24b1f3b
add tests for momentum fixes and nve/limit
2020-08-19 15:08:46 -04:00
b1fbee9bd0
skip testing fix nve/limit for r-RESPA as it is not compatible by design
2020-08-19 15:08:32 -04:00
e9de1c1a9a
Merge pull request #2293 from akohlmey/collected-small-changes
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Collected small changes and fixes
2020-08-19 11:11:43 -04:00
1413e61553
tweak test presision so it passes with more compilers
2020-08-19 00:59:50 -04:00
7e4e756b23
remove dead code
2020-08-18 22:46:34 -04:00
c7f8a6d154
Add format line test to dump atom
2020-08-18 13:15:28 -04:00
216a016a08
Add simple tests for dump cfg
2020-08-18 12:37:16 -04:00
9c769fe90e
Complete refactor of dump custom tests
2020-08-18 11:53:10 -04:00
d6ea2e9e9b
More refactoring
2020-08-17 17:56:33 -04:00
e75ba02701
Merge remote-tracking branch 'origin/master' into refactor-reading
2020-08-17 17:36:01 -04:00
365d8f57f1
Refactor dump atom tests
2020-08-14 15:41:24 -04:00
1b60f876e0
Some refactoring of tests
2020-08-13 18:04:34 -04:00
